Theoretical study of CO2 hydrogenation into formic acid on Lewis acid zeolites

2018 ◽  
Vol 20 (39) ◽  
pp. 25179-25185 ◽  
Author(s):  
Worawaran Thongnuam ◽  
Thana Maihom ◽  
Saowapak Choomwattana ◽  
Yuwanda Injongkol ◽  
Bundet Boekfa ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Theoretical Study ◽  
Co2 Hydrogenation ◽  
Functional Theory ◽  
Acid Zeolites ◽  
Acidic Zeolites ◽  
Hydrogenation Of Carbon Dioxide

The hydrogenation of carbon dioxide (CO2) to formic acid over Lewis acidic zeolites as catalyst has been investigated by means of density functional theory (DFT) with the M06-L functional.

Hydrogenation of CO2 to Methanol Catalyzed by Manganese Pincer Complex: Insights on Mechanism and Solvent Effect

2021 ◽  
Author(s):  
Lin Zhang ◽  
Min Pu ◽  
Ming Lei
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Solvent Effect ◽  
Density Functional ◽  
Functional Theory ◽  
Hydrogenation Of Co2 ◽  
Pincer Complex ◽  
Hydrogenation Of Carbon Dioxide

Herein density functional theory (DFT) calculations were employed to explore the reaction mechanism of three cascade cycles for the hydrogenation of carbon dioxide to methanol (CO2 + 3H2 → CH3OH...

scholarly journals Theoretical study of the oxidation of formic acid on a PtPd(111) surface

2019 ◽  
Vol 44 (1) ◽  
pp. 67-73 ◽  
Author(s):  
Ying-Ying Wang
Keyword(s):  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Main Product ◽  
Theoretical Study ◽  
Reaction Pathway ◽  
Density Functional Theory Calculations ◽  
Acid Decomposition ◽  
Functional Theory ◽  
Formic Acid Decomposition

By performing density functional theory calculations, the adsorption configurations of formic acid and possible reaction pathway for HCOOH oxidation on PtPd(111) surface are located. Results show that CO2 is preferentially formed as the main product of the catalytic oxidation of formic acid. The formation of CO on the pure Pd surface could not possibly occur during formic acid decomposition on the PtPd(111) surface owing to the high reaction barrier. Therefore, no poisoning of catalyst would occur on the PtPd(111) surface. Our results indicate that the significantly increased catalytic activity of bimetallic PtPd catalyst towards HCOOH oxidation should be attributed to the reduction in poisoning by CO.

From HCOOH to CO on Pd catalyst: theoretical study

2017 ◽  
Vol 95 (10) ◽  
pp. 1081-1084 ◽  
Author(s):  
Yingying Wang ◽  
Zijiao Chen
Keyword(s):  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Experimental Results ◽  
Pd Catalyst ◽  
Co Poisoning ◽  
Functional Theory ◽  
Experimental Findings

The present theoretical and experimental results in the literature for formic acid (HCOOH) oxidation into CO on Pd(111) cannot rationalize the well-known, easy CO poisoning. The present study reexamines HCOOH oxidation on Pd(111) by performing density functional theory calculations. Upon a thorough search, we present a new adsorption configuration of HCOOH on Pd(111). From the calculated energy pathway, we proposed that CO arises from the reduction of the hydrogenation product CO2 and direct dehydration of formic acid during HCOOH oxidation on Pd(111), with latter step being energetically easier. The present theoretical study rationalizes the early experimental findings and provides insights into the deactivation problem of Pd catalyst in the process of HCOOH oxidation.

scholarly journals A theoretical study on the CO2 methanation over Ni5/AC catalysts by means of density functional theory. Part II: Reaction pathways

2020 ◽  
Vol 9 (1) ◽  
pp. 73-80
Author(s):  
Hue Van Thi Minh ◽  
Lan Phung Thi ◽  
Ha Nguyen Thi Thu ◽  
Cam Le Minh ◽  
Ha Nguyen Ngoc
Keyword(s):  
Carbon Dioxide ◽  
Activation Energy ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Reaction Pathways ◽  
Reaction Energy ◽  
Elastic Band ◽  
Co2 Methanation ◽  
Functional Theory

The methanation of carbon dioxide over Ni5 supported on activated carbon (Ni5/AC) was studied by using density functional theory and climbing image – nudged elastic band methods. A reaction diagram for the formation of methane via CO or HCOO species, which consists of 14 reaction steps was proposed. The reaction energy and activation energy for the overall steps involved in the reaction process were calculated and analyzed. Following the proposed mechanism possible carbon byproducts of the CO2 methanation reaction are CO and HCHO. Formation of these products can occur at high temperatures, but it is more thermodynamically difficult than formation of CH4. The formation of CH4 is more preferably occur via the CO pathway than the HCOO pathway.

scholarly journals Carbon dioxide activation and dissociation on ceria (110): A density functional theory study

2013 ◽  
Vol 138 (1) ◽  
pp. 014702 ◽  
Author(s):  
Zhuo Cheng ◽  
Brent J. Sherman ◽  
Cynthia S. Lo
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Carbon Dioxide Activation

Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects

2005 ◽  
Vol 127 (11) ◽  
pp. 4021-4032 ◽  
Author(s):  
Yu-ya Ohnishi ◽  
Tadashi Matsunaga ◽  
Yoshihide Nakao ◽  
Hirofumi Sato ◽  
Shigeyoshi Sakaki
Keyword(s):  
Carbon Dioxide ◽  
Formic Acid ◽  
Theoretical Study ◽  
Solvation Effects ◽  
Ligand Effects ◽  
Hydrogenation Of Carbon Dioxide

Theoretical study on the reaction of CN radicals with ClO radicals by density functional theory

2009 ◽  
Vol 52 (11) ◽  
pp. 1973-1979
Author(s):  
YuHong Yang ◽  
XuRi Huang ◽  
ChiaChung Sun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Cn Radicals

A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory

2021 ◽  
Vol 23 (37) ◽  
pp. 21078-21086
Author(s):  
Tomomi Shimazaki ◽  
Masanori Tachikawa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Dye Molecules ◽  
Excitation Energies ◽  
Functional Theory ◽  
Dependent Density

In this work, the excitation energies of asymmetric thiazolothizaole (TTz) dye molecules have been theoretically studied using dielectric-dependent density functional theory (DFT).

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